(2S,5S,8S,11S,14R,15R)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone

C36H45N5O7S — CID 10941492

IUPAC(2S,5S,8S,11S,14R,15R)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone
SMILESCCC[C@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)OC(=O)[C@@H]1C
InChIInChI=1S/C36H45N5O7S/c1-7-11-27-21(2)36(47)48-23(4)34(45)41(6)30(19-25-14-16-26(42)17-15-25)35(46)40(5)29(18-24-12-9-8-10-13-24)32(44)37-22(3)33-39-28(20-49-33)31(43)38-27/h8-10,12-17,20-23,27,29-30,42H,7,11,18-19H2,1-6H3,(H,37,44)(H,38,43)/t21-,22+,23+,27-,29+,30+/m1/s1
InChIKeyPETFICLABWDIHU-OTYHWCEUSA-N
MW691.85 g/mol
LogP3.65
Rot. Bonds6

About (2S,5S,8S,11S,14R,15R)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone

(2S,5S,8S,11S,14R,15R)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone (PubChem CID 10941492) has the molecular formula C36H45N5O7S and a molecular weight of 691.85 g/mol. Its IUPAC name is (2S,5S,8S,11S,14R,15R)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone.

Molecular Properties

Compound Name(2S,5S,8S,11S,14R,15R)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone
PubChem CID10941492
Molecular FormulaC36H45N5O7S
Molecular Weight691.85 g/mol
Exact Mass691.30
IUPAC Name(2S,5S,8S,11S,14R,15R)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone
SMILESCCC[C@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)OC(=O)[C@@H]1C
InChIInChI=1S/C36H45N5O7S/c1-7-11-27-21(2)36(47)48-23(4)34(45)41(6)30(19-25-14-16-26(42)17-15-25)35(46)40(5)29(18-24-12-9-8-10-13-24)32(44)37-22(3)33-39-28(20-49-33)31(43)38-27/h8-10,12-17,20-23,27,29-30,42H,7,11,18-19H2,1-6H3,(H,37,44)(H,38,43)/t21-,22+,23+,27-,29+,30+/m1/s1
InChIKeyPETFICLABWDIHU-OTYHWCEUSA-N
XLogP3.65
TPSA158.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.85
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,5S,8S,11S,14R,15R)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11S,14R,15R)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone?
The IUPAC name of (2S,5S,8S,11S,14R,15R)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone (CID 10941492) is (2S,5S,8S,11S,14R,15R)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone.
What is the SMILES notation for (2S,5S,8S,11S,14R,15R)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone?
The canonical SMILES for (2S,5S,8S,11S,14R,15R)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone is CCC[C@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)OC(=O)[C@@H]1C.
What is the InChIKey of (2S,5S,8S,11S,14R,15R)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone?
The InChIKey is PETFICLABWDIHU-OTYHWCEUSA-N. The full InChI is InChI=1S/C36H45N5O7S/c1-7-11-27-21(2)36(47)48-23(4)34(45)41(6)30(19-25-14-16-26(42)17-15-25)35(46)40(5)29(18-24-12-9-8-10-13-24)32(44)37-22(3)33-39-28(20-49-33)31(43)38-27/h8-10,12-17,20-23,27,29-30,42H,7,11,18-19H2,1-6H3,(H,37,44)(H,38,43)/t21-,22+,23+,27-,29+,30+/m1/s1.
What are the key properties of (2S,5S,8S,11S,14R,15R)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone?
(2S,5S,8S,11S,14R,15R)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone has a molecular weight of 691.85 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,11S,14R,15R)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone is sourced from PubChem (CID 10941492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).